The CP2K project : input section POWELL

Section POWELL

Index of all sections. This section is located at __ROOT__%ATOM%POWELL.

Section defines basic parameters for Powell optimization. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

ACCURACY
ACCURACY 0.00001
Final accuracy requested in optimization (RHOEND)
This optional keyword expects a real. Default value: 9.9999999999999995E-07
STEP_SIZE
STEP_SIZE 0.005
Initial step size for search algorithm (RHOBEG)
This optional keyword expects a real. Default value: 5.0000000000000001E-03
MAX_FUN
MAX_FUN 1000
Maximum number of function evaluations
This optional keyword expects an integer. Default value: 5000
WEIGHT_POT_VIRTUAL
WEIGHT_POT_VIRTUAL 1.0
Weight for virtual states in pseudopotential optimization
This optional keyword expects a real. Default value: 1.0000000000000000E-02
WEIGHT_POT_SEMICORE
WEIGHT_POT_SEMICORE 1.0
Weight for semi core states in pseudopotential optimization
This optional keyword expects a real. Default value: 1.0000000000000000E+01
WEIGHT_POT_VALENCE
WEIGHT_POT_VALENCE 1.0
Weight for valence states in pseudopotential optimization
This optional keyword expects a real. Default value: 1.0000000000000000E+02
WEIGHT_POT_NODE
WEIGHT_POT_NODE 1.0
Weight for node mismatch in pseudopotential optimization
This optional keyword expects a real. Default value: 1.0000000000000000E+03
WEIGHT_ELECTRON_CONFIGURATION
WEIGHT_ELECTRON_CONFIGURATION 1.0 0.1 ...
Weight for different electronic states in optimization
This optional keyword expects a list of reals. Default value: 1.0000000000000000E+00
WEIGHT_METHOD
WEIGHT_METHOD 1.0 0.1 ...
Weight for different methods in optimization
This optional keyword expects a list of reals. Default value: 1.0000000000000000E+00


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